title: An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction.
abstract: A practical and efficient method for exploiting second order Rayleigh-Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller-Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.
authors.affiliation: Thomas Young Centre, Department of Chemistry, Imperial College London, South Kensington London SW7 2AZ, UK. r.martinezcasado@imperial.ac.uk
authors.forename: Ruth
authors.initials: R
authors.lastname: Martinez-Casado
authors.forename: Giuseppe
authors.initials: G
authors.lastname: Mallia
authors.forename: Nicholas M
authors.initials: NM
authors.lastname: Harrison
mesh_terms: D019281:Dimerization; D006371:Helium / Q000737:chemistry*; D008277:Magnesium Oxide / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006371:Helium; D008277:Magnesium Oxide